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PubMed code 16190750

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein


(Hepatitis C virus)		BDBM50174451
PNG
((S)-(2-{3-[((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-o...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C40H53N5O9/c1-2-14-30(36(48)39(51)41-25-33(47)45-35(40(52)53)28-18-9-6-10-19-28)42-37(49)31-24-26-15-13-20-29(23-26)54-22-12-4-3-11-21-32(46)44-34(38(50)43-31)27-16-7-5-8-17-27/h6,9-10,13,15,18-20,23,27,30-31,34-35H,2-5,7-8,11-12,14,16-17,21-22,24-25H2,1H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,47)(H,52,53)/t30?,31-,34-,35-/m0/s1
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 160n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay

J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50174449
PNG
((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-oxa-10,13-dia...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C41H56N6O8/c1-3-15-31(37(50)41(54)43-26-34(49)47-35(39(52)42-2)28-17-8-6-9-18-28)44-38(51)32-25-27-16-14-21-30(24-27)55-23-13-5-4-12-22-33(48)46-36(40(53)45-32)29-19-10-7-11-20-29/h6,8-9,14,16-18,21,24,29,31-32,35-36H,3-5,7,10-13,15,19-20,22-23,25-26H2,1-2H3,(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,48)(H,47,49)/t31?,32-,35-,36-/m0/s1
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 170n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay

J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50174448
PNG
((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-oxa-10,13-dia...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C42H58N6O8/c1-4-16-32(38(51)41(54)43-27-35(50)47-37(42(55)48(2)3)30-20-11-8-12-21-30)44-39(52)33-26-28-17-15-22-31(25-28)56-24-14-6-5-13-23-34(49)46-36(40(53)45-33)29-18-9-7-10-19-29/h8,11-12,15,17,20-22,25,29,32-33,36-37H,4-7,9-10,13-14,16,18-19,23-24,26-27H2,1-3H3,(H,43,54)(H,44,52)(H,45,53)(H,46,49)(H,47,50)/t32?,33-,36-,37-/m0/s1
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 310n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay

J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50174445
PNG
((S)-(2-{3-[((10S,13S)-10-Cyclohexyl-8,11-dioxo-2-o...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C39H51N5O9/c1-2-13-29(35(47)38(50)40-24-32(46)44-34(39(51)52)27-17-8-4-9-18-27)41-36(48)30-23-25-14-12-19-28(22-25)53-21-11-5-10-20-31(45)43-33(37(49)42-30)26-15-6-3-7-16-26/h4,8-9,12,14,17-19,22,26,29-30,33-34H,2-3,5-7,10-11,13,15-16,20-21,23-24H2,1H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,46)(H,51,52)/t29?,30-,33-,34-/m0/s1
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 1.20E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay

J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50174446
PNG
((S)-(2-{3-[((11S,14S)-11-Cyclohexyl-9,12-dioxo-2-o...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
Show InChI InChI=1S/C44H61N5O9/c1-5-17-33(39(52)42(55)45-28-36(51)49-38(31-21-12-9-13-22-31)43(56)58-44(2,3)4)46-40(53)34-27-29-18-16-23-32(26-29)57-25-15-7-6-14-24-35(50)48-37(41(54)47-34)30-19-10-8-11-20-30/h9,12-13,16,18,21-23,26,30,33-34,37-38H,5-8,10-11,14-15,17,19-20,24-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t33?,34-,37-,38-/m0/s1
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 5.50E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay

J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50174447
PNG
(((S)-{(S)-1-[1-((S)-Carbamoyl-phenyl-methyl)-carba...)
Show SMILES CCCC(NC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1S/C39H51F3N6O8/c1-5-13-27(32(50)36(54)44-22-29(49)47-30(33(43)51)24-15-8-6-9-16-24)45-34(52)28(21-23-14-12-19-26(20-23)39(40,41)42)46-35(53)31(25-17-10-7-11-18-25)48-37(55)56-38(2,3)4/h6,8-9,12,14-16,19-20,25,27-28,30-31H,5,7,10-11,13,17-18,21-22H2,1-4H3,(H2,43,51)(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,55)/t27?,28-,30-,31-/m0/s1
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 8.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay

J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50174450
PNG
((S)-(2-{3-[((10S,13S)-10-Cyclohexyl-8,11-dioxo-2-o...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(OCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
Show InChI InChI=1S/C43H59N5O9/c1-5-16-32(38(51)41(54)44-27-35(50)48-37(30-20-11-7-12-21-30)42(55)57-43(2,3)4)45-39(52)33-26-28-17-15-22-31(25-28)56-24-14-8-13-23-34(49)47-36(40(53)46-33)29-18-9-6-10-19-29/h7,11-12,15,17,20-22,25,29,32-33,36-37H,5-6,8-10,13-14,16,18-19,23-24,26-27H2,1-4H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50)/t32?,33-,36-,37-/m0/s1
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>8.90E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for HCV NS3 protease measured by HCV continuous assay

J Med Chem 48: 6229-35 (2005)


Article DOI: 10.1021/jm050323b
BindingDB Entry DOI: 10.7270/Q2XW4JC1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%